2-methylpentyl 4-amino-2,6-difluorobenzoate

C13H17F2NO2 — CID 114217298

IUPAC2-methylpentyl 4-amino-2,6-difluorobenzoate
SMILESCCCC(C)COC(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C13H17F2NO2/c1-3-4-8(2)7-18-13(17)12-10(14)5-9(16)6-11(12)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyFCMNVAPTGIRKRP-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.14
Rot. Bonds5

About 2-methylpentyl 4-amino-2,6-difluorobenzoate

2-methylpentyl 4-amino-2,6-difluorobenzoate (PubChem CID 114217298) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-methylpentyl 4-amino-2,6-difluorobenzoate.

Molecular Properties

Compound Name2-methylpentyl 4-amino-2,6-difluorobenzoate
PubChem CID114217298
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-methylpentyl 4-amino-2,6-difluorobenzoate
SMILESCCCC(C)COC(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C13H17F2NO2/c1-3-4-8(2)7-18-13(17)12-10(14)5-9(16)6-11(12)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyFCMNVAPTGIRKRP-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate
CID 103286218
2-methylpentyl carbonofluoridate
CID 175528242
2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate
CID 114195815
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 103286150
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
2-methylpentyl 2,3-difluoropyridine-4-carboxylate
CID 103285945
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
2-methylpentyl 6-amino-1H-indole-3-carboxylate
CID 103284577
2-methylpentyl 3-(2-aminoethyl)benzoate
CID 103284182

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 4-amino-2,6-difluorobenzoate?
The IUPAC name of 2-methylpentyl 4-amino-2,6-difluorobenzoate (CID 114217298) is 2-methylpentyl 4-amino-2,6-difluorobenzoate.
What is the SMILES notation for 2-methylpentyl 4-amino-2,6-difluorobenzoate?
The canonical SMILES for 2-methylpentyl 4-amino-2,6-difluorobenzoate is CCCC(C)COC(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 2-methylpentyl 4-amino-2,6-difluorobenzoate?
The InChIKey is FCMNVAPTGIRKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-4-8(2)7-18-13(17)12-10(14)5-9(16)6-11(12)15/h5-6,8H,3-4,7,16H2,1-2H3.
What are the key properties of 2-methylpentyl 4-amino-2,6-difluorobenzoate?
2-methylpentyl 4-amino-2,6-difluorobenzoate has a molecular weight of 257.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 4-amino-2,6-difluorobenzoate is sourced from PubChem (CID 114217298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).